[(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate
PubChem CID: 101596674
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 9.1 |
| Molecular Formula | C32H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRLGXPGIBFXJGT-HYDPMDJFSA-N |
| Fcsp3 | 0.96875 |
| Logs | -6.7 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.357 |
| Compound Name | [(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 486.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.477942200000003 |
| Inchi | InChI=1S/C32H54O3/c1-20(33)35-25-14-15-30(7)22(28(25,4)5)13-17-32(9)24(30)11-10-23-29(6)19-18-27(2,3)26(34)21(29)12-16-31(23,32)8/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24+,25+,26-,29-,30+,31+,32+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@H]4[C@@]5(CCC([C@@H]([C@H]5CC[C@@]4([C@]3(CC[C@H]2C1(C)C)C)C)O)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients